2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid

C24H25NO2 — CID 123444086

IUPAC2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid
SMILESCC=c1c(C)c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=CC
InChIInChI=1S/C24H25NO2/c1-5-20-16(3)17(4)25(23(20)6-2)15-18-11-13-19(14-12-18)21-9-7-8-10-22(21)24(26)27/h5-14H,15H2,1-4H3,(H,26,27)
InChIKeyMJVAUCOVUXOKRE-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.12
Rot. Bonds4

About 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 123444086) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid
PubChem CID123444086
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Name2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid
SMILESCC=c1c(C)c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=CC
InChIInChI=1S/C24H25NO2/c1-5-20-16(3)17(4)25(23(20)6-2)15-18-11-13-19(14-12-18)21-9-7-8-10-22(21)24(26)27/h5-14H,15H2,1-4H3,(H,26,27)
InChIKeyMJVAUCOVUXOKRE-UHFFFAOYSA-N
XLogP4.12
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 155557717
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2-[4-[[2,3-dimethyl-5-[[(4-propan-2-ylphenyl)methylamino]methyl]indol-1-yl]methyl]phenyl]benzoic acid
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2-[4-[(5-butan-2-yl-2-oxo-3-phenylimidazol-1-yl)methyl]phenyl]benzoic acid
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2-[4-[(3-benzoyl-5-butan-2-yl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
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2-[4-[(2-but-2-enyl-4-chloroimidazol-1-yl)methyl]phenyl]benzoic acid
CID 91573972
2-[4-[(5-butan-2-yl-3-tert-butyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
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2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid (CID 123444086) is 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid is CC=c1c(C)c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1=CC.
What is the InChIKey of 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MJVAUCOVUXOKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2/c1-5-20-16(3)17(4)25(23(20)6-2)15-18-11-13-19(14-12-18)21-9-7-8-10-22(21)24(26)27/h5-14H,15H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 359.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123444086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).